基本情報
- CAS
1570-45-2- 標準SMILES
CCOC(=O)c1ccncc1- InChIKey
MCRPKBUFXAKDKI-UHFFFAOYSA-N- 分子式
- C8H9NO2
- 平均分子量
- 151.16 g/mol
- 単同位体質量
- 151.06332853
名称と識別子
- 優先名称
- Ethyl isonicotinate
- IUPAC
- ethyl pyridine-4-carboxylate
- 現地名
- イソニコチン酸エチル
- 英語名
- Ethyl isonicotinate
- 分子式
- C8H9NO2
- 分子量
- 151.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
1570-45-2- PubChem CID
- 15291
- DTXSID
DTXSID6061789- ChEMBL
CHEMBL2251613- UNII
- ONG7XTI4BL
- EC Number
- 216-379-2
- Nikkaji
- J27.968D
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 39.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 130
実験および物理化学的性質
Kovats Retention Index
1174.8
1201
1755
物理化学的性質
- 融点
- 23 °C · 23°C
- 沸点
- 92 °C/8 · 92 °C/8 mmHg (lit.)
- 比重(密度)
- 1.009 g/mL · 1.009 g/mL at 25 °C (lit.)
- 蒸気圧
- 17.9 Pa · 17.9Pa at 25℃
- 屈折率
- 20 · n20/D 1.501(lit.)
- 闪点
- 190 °F · 190 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 2 O: · H2O: 可溶
- 酸解離定数(Pka)
- 1 · pK1:3.45(+1) (25°C)
- 外見
- 油
- 色
- 無色透明
- 水溶解度
- 混和しない
- Merck
- 14 · 14,5187
- BRN
- 122942 · 122942
- Dielectric constant
- 8.95 · 8.9499999999999993
- InChI
- 1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
- InChIKey
- MCRPKBUFXAKDKI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccncc1
- LogP
- 1.43 · 1.43
- CAS データベース
- 1570 · 1570-45-2(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Pyridinecarboxylic acid, ethyl ester(1570-45-2)
- EPAの化学物質情報
- 4 · 4-Pyridinecarboxylic acid, ethyl ester (1570-45-2)
化学的性質
化学的特性clear colorless to light brown liquid
安全と法規制
GHS分類
GHS Classification
Warning
H315 (91.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (89.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Status: Active Update: 04-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16612
4-Pyridinecarboxylic acid, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
法規制情報
Regulatory Information
Status: Active Update: 04-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16612
4-Pyridinecarboxylic acid, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NS1450000
- ridadr
- NA 1993 / PGIII
- hs_code
- 29333999
- risk_code
- 36/37/38
- 化審法
- (5)-5677
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
用途有機合成原料、香料材料。
使用Ethyl isonicotinate is an organic building block, used in the synthesis of various pharmaceutical and biologically active compounds. It is also a pyridine compound that is shown to be able to trap the thrips in the corp.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
関連反応
化合物ノート
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